CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-196.382628
Energy at 298.15K	-196.395863
Nuclear repulsion energy	192.545737

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3235	2939	57.85
2	A	3223	2928	107.61
3	A	3216	2922	142.28
4	A	3214	2920	64.74
5	A	3211	2918	11.54
6	A	3203	2910	5.21
7	A	3173	2882	21.68
8	A	3159	2870	8.48
9	A	3155	2866	67.36
10	A	3148	2860	40.15
11	A	3142	2854	30.72
12	A	3129	2843	9.14
13	A	1632	1482	3.78
14	A	1625	1476	11.12
15	A	1622	1473	1.90
16	A	1617	1469	9.70
17	A	1613	1466	1.13
18	A	1606	1459	0.21
19	A	1601	1454	0.31
20	A	1543	1402	5.55
21	A	1538	1398	0.74
22	A	1530	1390	6.50
23	A	1513	1374	0.72
24	A	1483	1347	1.37
25	A	1439	1308	2.70
26	A	1402	1274	1.34
27	A	1303	1184	0.15
28	A	1288	1171	1.81
29	A	1260	1144	2.08
30	A	1115	1013	0.60
31	A	1099	998	1.43
32	A	1058	961	2.06
33	A	1034	939	0.07
34	A	999	907	0.44
35	A	976	886	0.37
36	A	854	776	0.50
37	A	813	738	0.99
38	A	486	442	0.11
39	A	442	401	0.09
40	A	392	356	0.01
41	A	286	260	0.01
42	A	279	253	0.00
43	A	242	220	0.01
44	A	228	207	0.02
45	A	97	88	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37109.3 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 33713.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/6-311G**

A	B	C
0.24409	0.11161	0.08529

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.927	-0.601	0.292
H2	-2.209	-0.008	-1.195
H3	-2.195	0.988	0.251
C4	-2.097	-0.029	-0.113
H5	-0.776	-1.708	-0.001
H6	-0.669	-0.646	1.374
C7	-0.763	-0.659	0.289
H8	0.351	-0.003	-1.412
C9	0.481	-0.003	-0.329
H10	-0.171	2.077	-0.171
H11	1.562	1.878	-0.316
H12	0.764	1.510	1.204
C13	0.665	1.450	0.121
H14	2.615	-0.392	-0.475
H15	1.636	-1.846	-0.365
H16	1.911	-0.861	1.063
C17	1.733	-0.824	-0.010

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7544	1.7499	1.0862	2.4376	2.5042	2.1648	3.7425	3.5150	3.8707	5.1641	4.3483	4.1394	5.5989	4.7756	4.9057	4.6753
H2	1.7544		1.7557	1.0874	2.5246	3.0624	2.1718	2.5694	2.8256	3.0900	4.3071	4.1102	3.4807	4.8926	4.3421	4.7748	4.1966
H3	1.7499	1.7557		1.0852	3.0576	2.5016	2.1831	3.1981	2.9113	2.3369	3.9024	3.1515	2.8993	5.0564	4.8050	4.5753	4.3335
C4	1.0862	1.0874	1.0852		2.1397	2.1521	1.5291	2.7712	2.5867	2.8549	4.1315	3.5054	3.1417	4.7398	4.1593	4.2588	3.9131
H5	2.4376	2.5246	3.0576	2.1397		1.7411	1.0882	2.4839	2.1437	3.8374	4.2928	3.7655	3.4735	3.6680	2.4431	3.0109	2.6602
H6	2.5042	3.0624	2.5016	2.1521	1.7411		1.0898	3.0358	2.1533	3.1705	3.7692	2.5943	2.7823	3.7779	3.1276	2.6076	2.7784
C7	2.1648	2.1718	2.1831	1.5291	1.0882	1.0898		2.1362	1.5360	2.8375	3.4946	2.8063	2.5527	3.4737	2.7552	2.7909	2.5193
H8	3.7425	2.5694	3.1981	2.7712	2.4839	3.0358	2.1362		1.0904	2.4771	2.4909	3.0493	2.1352	2.4806	2.4785	3.0484	2.1328
C9	3.5150	2.8256	2.9113	2.5867	2.1437	2.1533	1.5360	1.0904		2.1850	2.1696	2.1719	1.5319	2.1747	2.1758	2.1725	1.5313
H10	3.8707	3.0900	2.3369	2.8549	3.8374	3.1705	2.8375	2.4771	2.1850		1.7504	1.7566	1.0848	3.7350	4.3234	3.8065	3.4736
H11	5.1641	4.3071	3.9024	4.1315	4.2928	3.7692	3.4946	2.4909	2.1696	1.7504		1.7557	1.0865	2.5076	3.7250	3.0865	2.7244
H12	4.3483	4.1102	3.1515	3.5054	3.7655	2.5943	2.8063	3.0493	2.1719	1.7566	1.7557		1.0884	3.1409	3.8060	2.6378	2.8034
C13	4.1394	3.4807	2.8993	3.1417	3.4735	2.7823	2.5527	2.1352	1.5319	1.0848	1.0865	1.0884		2.7485	3.4704	2.7894	2.5157
H14	5.5989	4.8926	5.0564	4.7398	3.6680	3.7779	3.4737	2.4806	2.1747	3.7350	2.5076	3.1409	2.7485		1.7559	1.7558	1.0865
H15	4.7756	4.3421	4.8050	4.1593	2.4431	3.1276	2.7552	2.4785	2.1758	4.3234	3.7250	3.8060	3.4704	1.7559		1.7565	1.0865
H16	4.9057	4.7748	4.5753	4.2588	3.0109	2.6076	2.7909	3.0484	2.1725	3.8065	3.0865	2.6378	2.7894	1.7558	1.7565		1.0881
C17	4.6753	4.1966	4.3335	3.9131	2.6602	2.7784	2.5193	2.1328	1.5313	3.4736	2.7244	2.8034	2.5157	1.0865	1.0865	1.0881

picture of Butane, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.634	H1	C4	H3	107.392
H1	C4	C7	110.595	H2	C4	H3	107.823
H2	C4	C7	111.076	H3	C4	C7	112.127
C4	C7	H5	108.499	C4	C7	H6	109.374
C4	C7	C9	115.110	H5	C7	H6	106.144
H5	C7	C9	108.342	H6	C7	C9	108.994
C7	C9	H8	107.639	C7	C9	C13	112.618
C7	C9	C17	110.440	H8	C9	C13	107.832
H8	C9	C17	107.693	C9	C13	H10	112.102
C9	C13	H11	110.759	C9	C13	H12	110.830
C9	C17	H14	111.207	C9	C17	H15	111.299
C9	C17	H16	110.933	H10	C13	H11	107.440
H10	C13	H12	107.860	H11	C13	H12	107.665
C13	C9	C17	110.422	H14	C17	H15	107.808
H14	C17	H16	107.682	H15	C17	H16	107.746

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	H	0.091
2	H	0.084
3	H	0.089
4	C	-0.228
5	H	0.089
6	H	0.086
7	C	-0.184
8	H	0.090
9	C	-0.215
10	H	0.093
11	H	0.090
12	H	0.083
13	C	-0.214
14	H	0.089
15	H	0.088
16	H	0.084
17	C	-0.215

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.031	-0.034	-0.068	0.082
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.066	0.264	-0.230
y	0.264	-35.728	0.082
z	-0.230	0.082	-35.141

Traceless
	x	y	z
x	-0.631	0.264	-0.230
y	0.264	-0.125	0.082
z	-0.230	0.082	0.756

Polar
3z²-r²	1.512
x²-y²	-0.337
xy	0.264
xz	-0.230
yz	0.082

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.086	-0.015	-0.007
y	-0.015	8.304	-0.021
z	-0.007	-0.021	7.640

<r²> (average value of r²) Å²

<r²>	158.096
(<r²>)^1/2	12.574

All results from a given calculation for C₅H₁₂ (Butane, 2-methyl-)

using model chemistry: HF/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H12 (Butane, 2-methyl-)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₅H₁₂ (Butane, 2-methyl-)